The CP2K project : input section MO_CUBES

Section MO_CUBES

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%PRINT%MO_CUBES.

Controls the printing of cubes of the molecular orbitals. This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

_SECTION_PARAMETERS_
silent
Level starting at which this proprety is printed
This optional keyword expects a keyword
This keyword behaves as a switch SILENT . Default value: HIGH
valid keywords: ON, OFF, SILENT, LOW, MEDIUM, HIGH, DEBUG
ADD_LAST
ADD_LAST NUMERIC
If the last iteration should be added, and if it should be marked symbolically (with l) or with the iteration number.Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.
This optional keyword expects a keyword. Default value: NO
valid keywords: NO, NUMERIC, SYMBOLIC
COMMON_ITERATION_LEVELS
COMMON_ITERATION_LEVELS
How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
This optional keyword expects an integer. Default value: 0
FILENAME
FILENAME ./filename
controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.
This optional keyword expects a string. Default value:
LOG_PRINT_KEY
LOG_PRINT_KEY
This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
__CONTROL_VAL
hidden parameter that controls storage, printing,... of the print_key
This optional keyword expects an integer. Default value: 8
STRIDE
STRIDE 2 2 2
The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.
This optional keyword expects a list of integers. Default value: 2 2 2
WRITE_CUBE
If the MO cube file should be written. If false, the eigenvalues are still computed. Can also be useful in combination with STM calculations
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: T
NLUMO
If the printkey is activated controls the number of lumosthat are printed and dumped as a cube (-1=all)
This optional keyword expects an integer. Default value: 5
NHOMO
If the printkey is activated controls the number of homos that dumped as a cube (-1=all), eigenvalues are always all dumped
This optional keyword expects an integer. Default value: 1
STM
do stm
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
APPEND
append the cube files when they already exist
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
STM_BIAS
Bias energy for scanning tunneling microscopy (STM) image generation.Orbital densities are summed according to the bias energy.For negative values, states in the range ]HOMO+bias,HOMO] are summed,While positive values sum states in the range [LUMO,LUMO+bias[.Notice that the bias is not with respect to the Fermi energy, and zero biases are skipped.If postive biases are used, sufficiently many LUMOs (see NLUMO) should be computed.
This optional keyword expects a list of reals. Default unit: [eV], default value: 0.0000000000000000E+00 eV
TH_TORB
TH_TORB s dz2
Tip orbital symmetry in Tersoff-Hamann approximation to compute STM images
This optional keyword expects a keyword, and may repeat. Default value: S
valid keywords:
  • S: s orbital
  • PX: px orbital
  • PY: py orbital
  • PZ: pz orbital
  • DXY: dxy orbital
  • DYZ: dyz orbital
  • DZX: dzx orbital
  • DX2: x^2 orbital
  • DY2: y^2 orbital
  • DZ2: z^2 orbital


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